Try beta.chemspider
- 2 of 2 defined stereocentres
[(1R)-3-Methyl-1-{[3-(1-naphthyl)-N-(2-pyrazinylcarbonyl)-L-alanyl]amino}butyl]boronic acid
B([C@H](CC(C)C)NC(=O)[C@H](Cc1cccc2c1cccc2)NC(=O)c3cnccn3)(O)O
InChI=1S/C23H27BN4O4/c1-15(2)12-21(24(31)32)28-22(29)19(27-23(30)20-14-25-10-11-26-20)13-17-8-5-7-16-6-3-4-9-18(16)17/h3-11,14-15,19,21,31-32H,12-13H2,1-2H3,(H,27,30)(H,28,29)/t19-,21-/m0/s1
IDEMDGOAXVIESX-FPOVZHCZSA-N
CSID:429187, http://www.chemspider.com/Chemical-Structure.429187.html (accessed 21:13, Apr 24, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 755.20 (Adapted Stein & Brown method) Melting Pt (deg C): 331.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.79E-023 (Modified Grain method) Subcooled liquid VP: 2.33E-019 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 3.664 log Kow used: 3.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.6828e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.215E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0158 Biowin2 (Non-Linear Model) : 0.9427 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0561 (months ) Biowin4 (Primary Survey Model) : 3.5635 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4020 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0065 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 3.11E-017 Pa (2.33E-019 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.66E+010 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 94.9515 E-12 cm3/molecule-sec Half-Life = 0.113 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.352 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.619E+005 Log Koc: 5.559 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.742 (BCF = 55.17) log Kow used: 3.17 (estimated) Volatilization from Water: Henry LC: 1.21E-023 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 1.004E+020 hours (4.184E+018 days) Half-Life from Model Lake : 1.096E+021 hours (4.565E+019 days) Removal In Wastewater Treatment: Total removal: 7.42 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.29 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.000639 2.7 1000 Water 10.1 1.44e+003 1000 Soil 89.6 2.88e+003 1000 Sediment 0.38 1.3e+004 0 Persistence Time: 2.73e+003 hr
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